#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:43:11 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059995.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059995
loop_
_publ_author_name
'Zhou, Chuan-Cong'
'Yan, Hui'
'Liu, Hou-Ting'
'Li, Rong-Yun'
'Lu, Jing'
'Wang, Su-Na'
'Li, Yun-Wu'
_publ_section_title
;
 Proton conductivity studies on five isostructural MOFs with different
 acidity induced by metal cations
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17821
_journal_page_last               17830
_journal_paper_doi               10.1039/D0NJ04179C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C25 H20 N5 O8 Zn1.5'
_chemical_formula_weight         616.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-12 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.996(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3323(17)
_cell_length_b                   13.6260(6)
_cell_length_c                   26.3724(13)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1700
_cell_measurement_theta_min      3.6090
_cell_volume                     5426.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1281
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10673
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.245
_diffrn_reflns_theta_max         67.245
_diffrn_reflns_theta_min         3.403
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     888
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0710P)²+6.1205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4175
_reflns_number_total             4822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04179c2.cif
_cod_data_source_block           exp_9964
_cod_depositor_comments
'Adding full bibliography for 7059993--7059997.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C25 H20 N5 O8 Zn1.50'
_cod_database_code               7059995
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.69231(3) 0.88088(3) 0.34897(2) 0.02500(15) Uani 1 1 d . U . . .
Zn1 Zn 0.750000 0.750000 0.750000 0.02230(16) Uani 1 2 d S U P . .
N1 N 0.6237(2) 0.9287(2) 0.40549(11) 0.0415(7) Uani 1 1 d . U . . .
N2 N 0.8474(5) 1.1286(5) 0.3284(3) 0.1050(18) Uani 1 1 d . U . . .
N3 N 0.4659(2) 0.6277(2) 0.47396(11) 0.0359(6) Uani 1 1 d . U . . .
N4 N 0.3699(2) 0.5361(3) 0.50664(12) 0.0488(8) Uani 1 1 d . U . . .
N5 N 0.3640(2) 0.5128(3) 0.45602(12) 0.0460(7) Uani 1 1 d . U . . .
O1 O 0.31207(16) 0.37866(17) 0.27269(9) 0.0329(5) Uani 1 1 d . U . . .
O2 O 0.38639(19) 0.4371(2) 0.21366(9) 0.0458(7) Uani 1 1 d . U . . .
O3 O 0.63450(15) 0.68422(18) 0.27316(8) 0.0316(5) Uani 1 1 d . U . . .
O4 O 0.63565(19) 0.7459(2) 0.35127(10) 0.0424(6) Uani 1 1 d . U . . .
O5 O 0.69413(17) 0.8140(2) 0.59410(9) 0.0396(6) Uani 1 1 d . U . . .
O6 O 0.69763(14) 0.81535(17) 0.67715(8) 0.0284(5) Uani 1 1 d . U . . .
O7 O 0.7647(3) 1.0147(3) 0.35795(15) 0.0689(9) Uani 1 1 d . U . . .
O8 O 0.2849(3) 0.4027(3) 0.56921(18) 0.0910(13) Uani 1 1 d . U . . .
H8A H 0.232655 0.414051 0.574426 0.109 Uiso 1 1 d R U . . .
H8B H 0.314765 0.357902 0.586746 0.109 Uiso 1 1 d R U . . .
C1 C 0.4189(2) 0.5014(3) 0.29804(12) 0.0303(6) Uani 1 1 d . U . . .
C2 C 0.4875(2) 0.5601(3) 0.28696(12) 0.0303(6) Uani 1 1 d . U . . .
H2 H 0.502677 0.558383 0.254318 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5335(2) 0.6213(2) 0.32475(12) 0.0293(6) Uani 1 1 d . U . . .
C4 C 0.5103(2) 0.6226(2) 0.37331(12) 0.0305(6) Uani 1 1 d . U . . .
H4 H 0.541021 0.663118 0.398646 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4418(2) 0.5643(3) 0.38479(12) 0.0321(7) Uani 1 1 d . U . . .
C6 C 0.3955(2) 0.5044(3) 0.34695(12) 0.0310(6) Uani 1 1 d . U . . .
H6 H 0.348840 0.466212 0.354088 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3682(2) 0.4332(2) 0.25808(12) 0.0293(6) Uani 1 1 d . U . . .
C8 C 0.6072(2) 0.6890(2) 0.31476(12) 0.0270(6) Uani 1 1 d . U . . .
C9 C 0.4220(2) 0.5692(3) 0.43754(13) 0.0350(7) Uani 1 1 d . U . . .
C10 C 0.4301(2) 0.6066(3) 0.51574(13) 0.0373(7) Uani 1 1 d . U . . .
C11 C 0.4588(2) 0.6533(3) 0.56598(13) 0.0380(7) Uani 1 1 d . U . . .
C12 C 0.5408(2) 0.6993(3) 0.57570(12) 0.0322(7) Uani 1 1 d . U . . .
H12 H 0.575735 0.701010 0.550199 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5712(2) 0.7427(3) 0.62325(12) 0.0295(6) Uani 1 1 d . U . . .
C14 C 0.6595(2) 0.7920(2) 0.63181(12) 0.0285(6) Uani 1 1 d . U . . .
C15 C 0.5186(3) 0.7415(3) 0.66107(13) 0.0400(8) Uani 1 1 d . U . . .
H15 H 0.538341 0.770795 0.692831 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4364(3) 0.6961(4) 0.65115(15) 0.0503(9) Uani 1 1 d . U . . .
H16 H 0.401003 0.695197 0.676420 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4067(3) 0.6522(4) 0.60395(15) 0.0489(9) Uani 1 1 d . U . . .
H17 H 0.351490 0.621927 0.597719 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6319(4) 0.8826(4) 0.44963(17) 0.0614(11) Uani 1 1 d . U . . .
H18 H 0.671265 0.830242 0.455803 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5840(4) 0.9093(4) 0.48756(17) 0.0654(12) Uani 1 1 d . U . . .
H19 H 0.591423 0.874609 0.518382 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5267(3) 0.9851(4) 0.48002(15) 0.0531(10) Uani 1 1 d . U . . .
C21 C 0.5106(4) 1.0251(5) 0.43202(19) 0.0788(14) Uani 1 1 d . U . . .
H21 H 0.466015 1.071568 0.423511 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5611(4) 0.9961(4) 0.39602(19) 0.0717(12) Uani 1 1 d . U . . .
H22 H 0.550523 1.025463 0.363687 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8079(4) 1.0432(5) 0.3262(3) 0.0775(14) Uani 1 1 d . U . . .
H23 H 0.813042 1.001911 0.298783 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8422(7) 1.1928(7) 0.3734(5) 0.147(3) Uani 1 1 d . U . . .
H24A H 0.794971 1.239169 0.364399 0.221 Uiso 1 1 calc R U . . .
H24B H 0.897210 1.227242 0.383022 0.221 Uiso 1 1 calc R U . . .
H24C H 0.831178 1.153305 0.401753 0.221 Uiso 1 1 calc R U . . .
C25 C 0.9017(7) 1.1589(8) 0.2925(4) 0.140(3) Uani 1 1 d . U . . .
H25A H 0.910462 1.104650 0.270682 0.210 Uiso 1 1 calc R U . . .
H25B H 0.958008 1.180735 0.310794 0.210 Uiso 1 1 calc R U . . .
H25C H 0.873266 1.211642 0.271838 0.210 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn2 O4 99.74(13) 4 . ?
O2 Zn2 N1 99.40(12) 4 . ?
O4 Zn2 N1 89.42(12) . . ?
O2 Zn2 O7 89.55(15) 4 . ?
O4 Zn2 O7 170.67(14) . . ?
N1 Zn2 O7 88.34(14) . . ?
O2 Zn2 O6 106.82(9) 4 2_656 ?
O4 Zn2 O6 89.84(10) . 2_656 ?
N1 Zn2 O6 153.51(11) . 2_656 ?
O7 Zn2 O6 88.14(12) . 2_656 ?
O2 Zn2 O5 165.62(10) 4 2_656 ?
O4 Zn2 O5 84.31(11) . 2_656 ?
N1 Zn2 O5 94.40(11) . 2_656 ?
O7 Zn2 O5 86.83(14) . 2_656 ?
O6 Zn2 O5 59.19(8) 2_656 2_656 ?
O2 Zn2 C14 136.78(10) 4 2_656 ?
O4 Zn2 C14 86.29(12) . 2_656 ?
N1 Zn2 C14 123.56(12) . 2_656 ?
O7 Zn2 C14 87.42(14) . 2_656 ?
O6 Zn2 C14 30.02(9) 2_656 2_656 ?
O5 Zn2 C14 29.17(9) 2_656 2_656 ?
O1 Zn1 O1 180.0 5_666 3 ?
O1 Zn1 O6 90.64(9) 5_666 . ?
O1 Zn1 O6 89.36(9) 3 . ?
O1 Zn1 O6 89.36(9) 5_666 7_666 ?
O1 Zn1 O6 90.64(9) 3 7_666 ?
O6 Zn1 O6 180.0 . 7_666 ?
O1 Zn1 O3 85.65(10) 5_666 2_656 ?
O1 Zn1 O3 94.35(10) 3 2_656 ?
O6 Zn1 O3 96.69(8) . 2_656 ?
O6 Zn1 O3 83.31(8) 7_666 2_656 ?
O1 Zn1 O3 94.35(10) 5_666 8_565 ?
O1 Zn1 O3 85.65(10) 3 8_565 ?
O6 Zn1 O3 83.31(8) . 8_565 ?
O6 Zn1 O3 96.69(8) 7_666 8_565 ?
O3 Zn1 O3 180.0 2_656 8_565 ?
C18 N1 C22 117.2(3) . . ?
C18 N1 Zn2 120.4(3) . . ?
C22 N1 Zn2 121.7(3) . . ?
C23 N2 C25 123.1(8) . . ?
C23 N2 C24 118.1(7) . . ?
C25 N2 C24 118.5(7) . . ?
C9 N3 C10 103.6(3) . . ?
C10 N4 N5 105.8(3) . . ?
C9 N5 N4 106.9(3) . . ?
C7 O1 Zn1 137.3(2) . 3_444 ?
C7 O2 Zn2 123.4(2) . 4_545 ?
C8 O3 Zn1 130.2(2) . 2_656 ?
C8 O4 Zn2 128.9(2) . . ?
C14 O5 Zn2 87.33(19) . 2_656 ?
C14 O6 Zn2 93.55(19) . 2_656 ?
C14 O6 Zn1 140.8(2) . . ?
Zn2 O6 Zn1 105.66(9) 2_656 . ?
C23 O7 Zn2 122.2(4) . . ?
H8A O8 H8B 118.5 . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 C7 121.4(3) . . ?
C6 C1 C7 118.5(3) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C8 118.1(3) . . ?
C2 C3 C8 122.6(3) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C9 122.8(3) . . ?
C4 C5 C9 117.8(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 O2 126.3(3) . . ?
O1 C7 C1 116.7(3) . . ?
O2 C7 C1 117.0(3) . . ?
O3 C8 O4 125.8(3) . . ?
O3 C8 C3 119.8(3) . . ?
O4 C8 C3 114.4(3) . . ?
N5 C9 N3 111.5(3) . . ?
N5 C9 C5 125.4(3) . . ?
N3 C9 C5 123.0(3) . . ?
N4 C10 N3 112.2(3) . . ?
N4 C10 C11 124.6(3) . . ?
N3 C10 C11 123.1(3) . . ?
C17 C11 C12 119.3(3) . . ?
C17 C11 C10 121.9(3) . . ?
C12 C11 C10 118.8(3) . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C15 C13 C12 119.8(3) . . ?
C15 C13 C14 121.5(3) . . ?
C12 C13 C14 118.8(3) . . ?
O5 C14 O6 119.9(3) . . ?
O5 C14 C13 119.3(3) . . ?
O6 C14 C13 120.7(3) . . ?
O5 C14 Zn2 63.49(18) . 2_656 ?
O6 C14 Zn2 56.43(16) . 2_656 ?
C13 C14 Zn2 176.7(2) . 2_656 ?
C16 C15 C13 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C13 C15 H15 120.2 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C11 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C11 C17 H17 119.9 . . ?
N1 C18 C19 122.2(4) . . ?
N1 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 116.9(4) . . ?
C19 C20 C20 121.7(5) . 5_676 ?
C21 C20 C20 120.8(5) . 5_676 ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N1 C22 C21 122.9(4) . . ?
N1 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O7 C23 N2 123.8(7) . . ?
O7 C23 H23 118.1 . . ?
N2 C23 H23 118.1 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O2 2.020(2) 4 ?
Zn2 O4 2.039(3) . ?
Zn2 N1 2.073(3) . ?
Zn2 O7 2.126(3) . ?
Zn2 O6 2.127(2) 2_656 ?
Zn2 O5 2.282(2) 2_656 ?
Zn2 C14 2.547(3) 2_656 ?
Zn1 O1 2.035(2) 5_666 ?
Zn1 O1 2.035(2) 3 ?
Zn1 O6 2.143(2) . ?
Zn1 O6 2.143(2) 7_666 ?
Zn1 O3 2.165(2) 2_656 ?
Zn1 O3 2.165(2) 8_565 ?
N1 C18 1.309(5) . ?
N1 C22 1.321(6) . ?
N2 C23 1.308(8) . ?
N2 C25 1.427(9) . ?
N2 C24 1.486(11) . ?
N3 C9 1.337(4) . ?
N3 C10 1.344(4) . ?
N4 C10 1.325(5) . ?
N4 N5 1.360(4) . ?
N5 C9 1.330(5) . ?
O1 C7 1.247(4) . ?
O2 C7 1.252(4) . ?
O3 C8 1.242(4) . ?
O4 C8 1.254(4) . ?
O5 C14 1.243(4) . ?
O6 C14 1.277(4) . ?
O7 C23 1.217(7) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
C1 C2 1.392(5) . ?
C1 C6 1.398(4) . ?
C1 C7 1.515(4) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(4) . ?
C3 C8 1.517(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 C9 1.476(4) . ?
C6 H6 0.9300 . ?
C10 C11 1.467(5) . ?
C11 C17 1.385(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9300 . ?
C13 C15 1.387(5) . ?
C13 C14 1.492(5) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.348(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(6) . ?
C20 C20 1.498(7) 5_676 ?
C21 C22 1.383(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A N5 0.85 2.06 2.717(5) 133.7 2_556 yes
O8 H8B O4 0.85 2.20 3.016(5) 162.2 5_666 yes
